3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
4.0741 -3.0278 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6577 1.6999 2.2289 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4890 0.9447 -0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4856 -1.0673 -0.6313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 0.0625 -0.1581 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1455 -0.8805 0.5355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1848 -0.9955 -0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8312 0.4246 -0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2190 0.3805 -1.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3516 -0.1045 0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5346 1.4672 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 1.4762 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -2.1444 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 -0.6293 -0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3765 -1.6227 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 -1.9877 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9201 1.7695 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5294 -0.3634 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 0.4270 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4925 -1.9785 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -0.1387 1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -0.0560 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 2.2522 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 1.2412 0.9229 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7866 0.1450 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5802 1.9201 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 0.7099 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7070 0.0759 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 -0.4638 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9915 -1.3788 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 0.7436 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 0.4015 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 1.8396 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1445 2.2015 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6899 1.3270 -1.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 2.4818 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -2.7213 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 -2.8019 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0434 -0.7979 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1010 -2.1568 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 -1.8093 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7172 -3.0030 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -1.7612 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 2.5283 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 1.7111 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6578 -0.4510 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -1.3314 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 0.3647 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -0.0917 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -0.1203 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4122 -0.8528 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 -0.1118 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 -1.0429 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 0.6573 -3.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 3.2140 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5286 2.4548 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2568 1.1788 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -0.9347 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 0.5794 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0656 2.4749 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 2.0815 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5519 2.3956 -0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8687 0.4736 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1504 1.7985 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8371 1.7531 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8448 0.5413 -1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 25 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
4.3 InChlKey
JWZBXKZZDYMDCJ-IJPFKRJSSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
